[(2R)-1,1,1-trifluoropropan-2-yl]thiourea

C4H7F3N2S — CID 58495653

IUPAC[(2R)-1,1,1-trifluoropropan-2-yl]thiourea
SMILESC[C@@H](NC(N)=S)C(F)(F)F
InChIInChI=1S/C4H7F3N2S/c1-2(4(5,6)7)9-3(8)10/h2H,1H3,(H3,8,9,10)/t2-/m1/s1
InChIKeyGPBHTWMEMJZOSM-UWTATZPHSA-N
MW172.18 g/mol
LogP0.77
Rot. Bonds1

About [(2R)-1,1,1-trifluoropropan-2-yl]thiourea

[(2R)-1,1,1-trifluoropropan-2-yl]thiourea (PubChem CID 58495653) has the molecular formula C4H7F3N2S and a molecular weight of 172.18 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoropropan-2-yl]thiourea.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoropropan-2-yl]thiourea
PubChem CID58495653
Molecular FormulaC4H7F3N2S
Molecular Weight172.18 g/mol
Exact Mass172.03
IUPAC Name[(2R)-1,1,1-trifluoropropan-2-yl]thiourea
SMILESC[C@@H](NC(N)=S)C(F)(F)F
InChIInChI=1S/C4H7F3N2S/c1-2(4(5,6)7)9-3(8)10/h2H,1H3,(H3,8,9,10)/t2-/m1/s1
InChIKeyGPBHTWMEMJZOSM-UWTATZPHSA-N
XLogP0.77
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(2R)-1,1,1-trifluoropropan-2-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl]thiourea?
The IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl]thiourea (CID 58495653) is [(2R)-1,1,1-trifluoropropan-2-yl]thiourea.
What is the SMILES notation for [(2R)-1,1,1-trifluoropropan-2-yl]thiourea?
The canonical SMILES for [(2R)-1,1,1-trifluoropropan-2-yl]thiourea is C[C@@H](NC(N)=S)C(F)(F)F.
What is the InChIKey of [(2R)-1,1,1-trifluoropropan-2-yl]thiourea?
The InChIKey is GPBHTWMEMJZOSM-UWTATZPHSA-N. The full InChI is InChI=1S/C4H7F3N2S/c1-2(4(5,6)7)9-3(8)10/h2H,1H3,(H3,8,9,10)/t2-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoropropan-2-yl]thiourea?
[(2R)-1,1,1-trifluoropropan-2-yl]thiourea has a molecular weight of 172.18 g/mol, XLogP of 0.77, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoropropan-2-yl]thiourea is sourced from PubChem (CID 58495653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).